Investigation of Fullerene Effect on Reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR Parameters

Shamsabadi, Leila

doi:10.22034/ijnc.2015.37054

Document Type : Research Paper

Author

leila shamsabadi

Department of Inorganic Chemistry, Faculty of Chemistry, University of Kashan, Kashan, I.R. Iran

https://doi.org/10.22034/ijnc.2015.37054

Abstract

In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the core and the valence electrons of atoms were compared. This drug as a major therapeutic category is antidepressant drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.

Keywords

References

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International Journal of New Chemistry

Investigation of Fullerene Effect on Reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR Parameters

References

References

Volume 2, Issue 4
December 2015
Pages 79-82

Investigation of Fullerene Effect on Reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR Parameters

References

References

Volume 2, Issue 4December 2015Pages 79-82

Volume 2, Issue 4
December 2015
Pages 79-82